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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

mPW1PW91/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -896.9024126     -897.2865077     0.3840952     0.0000000 897.2865077
cm-1   3638.1     3032.2     605.9      
eV -24405.956 0.451 -24405.505 -24416.408 0.376 -24416.032 10.452 0.075 10.527 0.000 24416.408
A scaling factor of 0.9544 was used for the vibrational zero-point energy (VZPE).